3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 70 0 1 0 0 0 0 0999 V2000
2.0171 -0.6403 0.1189 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7943 0.4016 0.7273 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1588 -2.5593 -0.2321 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4322 -2.3024 1.5977 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3348 0.5751 2.3582 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3157 1.6658 0.5016 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1426 1.4829 -0.5068 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7964 0.3371 1.1306 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3145 2.8501 -1.0944 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4657 2.4357 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0347 0.6997 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0680 0.5429 1.9586 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2233 1.1699 1.1589 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7542 2.1988 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1055 0.4478 -0.9671 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8689 3.6704 -1.5383 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1207 3.4597 -1.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1790 3.6918 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2646 -0.3515 -0.3855 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0772 0.1136 0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3201 -0.6388 -1.4433 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7968 -1.9409 0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5197 -1.2985 -0.7894 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0751 -2.8915 -0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0681 -0.4116 0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0321 0.1887 1.2308 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1977 -3.8963 -0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7809 -3.6653 -0.9974 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4537 -2.0723 -1.9336 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5397 -3.2630 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9554 2.2934 1.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5312 0.8932 -1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0093 0.0007 1.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8967 2.6561 -2.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6950 -0.2775 0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4380 1.2212 0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8256 1.2104 2.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3958 -0.4051 2.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8771 1.6788 1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5386 2.7771 -0.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6735 -0.0908 -1.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5077 1.3932 -1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6858 4.4693 -2.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9183 4.0845 -1.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6712 3.8892 0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1355 3.2105 0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4150 4.6626 -0.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8762 -1.2929 0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5269 -0.3936 -0.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4498 -0.6240 1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9537 0.5790 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6418 0.2924 -1.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8978 -1.2935 -2.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2940 -1.4866 -1.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6104 0.4309 -0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7670 -0.9823 0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8801 -4.5061 0.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3495 -4.5907 -1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9109 -4.3324 -1.8566 H 1 0 0 0 0 0 0 0 0 0 0 0
0.4694 -4.2754 -0.1418 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.0447 -2.9793 -1.2211 H 1 0 0 0 0 0 0 0 0 0 0 0
2.6564 -2.7388 -2.7807 H 1 0 0 0 0 0 0 0 0 0 0 0
1.6373 -1.4076 -2.2420 H 1 0 0 0 0 0 0 0 0 0 0 0
3.3443 -1.4555 -1.7976 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.9643 -2.9606 0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2641 -4.0493 0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9520 -2.6865 -0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4492 -2.6285 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 22 1 0 0 0 0
2 19 1 0 0 0 0
2 26 1 0 0 0 0
3 23 1 0 0 0 0
3 65 1 0 0 0 0
4 22 2 0 0 0 0
5 26 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 31 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 32 1 0 0 0 0
8 12 1 0 0 0 0
8 33 1 0 0 0 0
9 16 1 0 0 0 0
9 18 1 0 0 0 0
9 34 1 0 0 0 0
10 14 2 0 0 0 0
10 17 1 0 0 0 0
11 15 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 20 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
15 19 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 17 2 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 21 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 23 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 54 1 0 0 0 0
24 27 1 0 0 0 0
24 28 1 0 0 0 0
24 29 1 0 0 0 0
25 26 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
27 30 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
M ISO 6 59 2 60 2 61 2 62 2 63 2 64 2
4. 国际命名与标识
4.1 IUPAC Name
[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-bis(trideuteriomethyl)butanoate
4.2 InChl
InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1/i4D3,5D3
4.3 InChlKey
RYMZZMVNJRMUDD-QDGXURMLSA-N
4.4 Canonical SMILES
CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C
4.5 lsomeric SMILES
[2H]C([2H])([2H])C(CC)(C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C)C([2H])([2H])[2H]
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
